Universität zu Köln

Mohammadnezhad, Gholamhossein ORCID: 0000-0003-1765-8063, Ahfad, Neda, Meghdadi, Soraia, Farrokhpour, Hossein, Schmitz, Simon, Haseloer, Alexander ORCID: 0000-0003-0480-7568, Buchholz, Axel ORCID: 0000-0002-0848-7314, Plass, Winfried and Klein, Axel ORCID: 0000-0003-0093-9619 (2021). Dinuclear Nickel(II) and Copper(II) Complexes of 8-Quinoline-1H-pyrazole-3-carboxamide: Crystal Structure, Magnetic Properties, and DFT Calculations. Eur. J. Inorg. Chem., 2021 (18). S. 1786 - 1796. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1099-0682

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Abstract

Homoleptic dinuclear complexes [M-2(qpyzc)(2)] (M=Cu (1) or Ni (2) were obtained from the readily synthesised trischelate pyrazole-based qpyzc ligand (H(2)qpyzc=8-quinoline-1H-pyrazole-3-carboxamide). Their crystal and molecular structures, magnetic properties, and UV-vis spectra were reported alongside with DFT and TD-DFT calculations. Trigonality index tau'(4) values of 0.25 and 0.21 for the Cu and Ni centres, respectively reveal a marked distortion from square planar geometry. The two metal coordination planes within a complex are tilted towards each other with 40.2(1)degrees for Cu(II) and 34.5(2)degrees for Ni(II). The central six-membered M2N4 metallocycle is almost planar and the two anionic pyrazolate rings are tilted towards each other by 37.4(1)degrees (1) and 38.5(2)degrees (2), respectively. Regardless of this peculiar bonding situation magnetic measurements on 1 are in line with medium-sized antiferromagnetic coupling with a coupling constant of J=-100 cm(-1), an isotropic g value of 2.11 and an S=0 ground state. Complex 2 seems to be diamagnetic. DFT calculations gave an excellent agreement between calculated and experimental metrics of the complexes and supported the prevalence of the singlet ground state for 1. TD-DFT calculated UV-vis absorption spectra agree well with observed absorptions and the red colour of both compounds.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mohammadnezhad, Gholamhossein UNSPECIFIED orcid.org/0000-0003-1765-8063 UNSPECIFIED Ahfad, Neda UNSPECIFIED UNSPECIFIED UNSPECIFIED Meghdadi, Soraia UNSPECIFIED UNSPECIFIED UNSPECIFIED Farrokhpour, Hossein UNSPECIFIED UNSPECIFIED UNSPECIFIED Schmitz, Simon UNSPECIFIED UNSPECIFIED UNSPECIFIED Haseloer, Alexander UNSPECIFIED orcid.org/0000-0003-0480-7568 UNSPECIFIED Buchholz, Axel UNSPECIFIED orcid.org/0000-0002-0848-7314 UNSPECIFIED Plass, Winfried UNSPECIFIED UNSPECIFIED UNSPECIFIED Klein, Axel UNSPECIFIED orcid.org/0000-0003-0093-9619 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-580127
DOI:	10.1002/ejic.202100142
Journal or Publication Title:	Eur. J. Inorg. Chem.
Volume:	2021
Number:	18
Page Range:	S. 1786 - 1796
Date:	2021
Publisher:	WILEY-V C H VERLAG GMBH
Place of Publication:	WEINHEIM
ISSN:	1099-0682
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PYRAZOLATE LIGAND; BRIDGING MODE; BINDING; BINUCLEAR; SPECTROSCOPY; DERIVATIVES; PYRIDAZINE; INHIBITORS; REDUCTION; EPR Multiple languages Chemistry, Inorganic & Nuclear Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/58012